Failure in dsyev - Itanium2 MKL6

James A.J. Fitzpatrick j.fitzpatrick at bristol.ac.uk
Sat Aug 2 11:31:53 BST 2003


Hi,

I managed to get molpro 2002 to compile and link with the Itanium2 MKL6 libs
using efc v7.1 on a quad proc itanium box (thanks to all the help from other
users :) ), but molpro fails when it trys to evaluate the integrals at the
start of a calculation with the following error message...

 NUCLEAR REPULSION ENERGY   58.87341966

 ? Error
 ? failure in dsyev
 ? The problem occurs in diag2

 ERROR EXIT
 CURRENT STACK:      MAIN

Looking in the source code, I found a comment in  src/util/util.f near to
where the
write statement for the above error is situated stating

C     Some vendor LAPACK libraries (e.g., on NEC) fail in DSYEV, even
C     though only the lower triangular part of the matrix is needed.

Any info on a possible fix would be helpful.
Thanks in advance,
James.

---
James A.J. Fitzpatrick
Laser Chemistry and Dynamics Group
School of Chemistry, Cantock's Close, Bristol BS8 1TS, UK.
Telephone (Office) : +44 117 928 9938,
Telephone (Lab)    : +44 117 928 8187
Fax : +44 117 925 0612

E-mail : j.fitzpatrick at bris.ac.uk
Web    : http://www.chm.bris.ac.uk/~chjajf




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